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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
composite | G2 | 1.219 |
---|---|---|
G3 | 1.296 | |
G3B3 | 1.300 | |
G4 | 0.567 | |
CBS-Q | 1.247 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -4.283 | 1.410 | 0.794 | 1.452 | 0.882 | 0.882 | 1.051 | 1.000 | 1.000 | 0.730 | 0.898 | 0.789 | 0.763 | 0.837 | 1.019 | 0.910 | 0.889 | 0.909 | ||
density functional | LSDA | -3.747 | 1.884 | 1.523 | 1.744 | ||||||||||||||||
BLYP | -4.326 | 1.122 | 0.728 | 1.208 | 0.860 | 0.860 | 1.215 | 1.104 | 1.104 | 0.776 | 0.747 | 0.871 | |||||||||
B1B95 | -3.968 | 0.922 | 1.443 | 1.019 | 1.019 | 1.259 | 1.183 | 1.183 | 0.913 | 0.926 | 0.967 | 1.250 | 1.174 | ||||||||
B3LYP | -4.003 | 1.424 | 0.976 | 1.494 | 1.094 | 1.094 | 1.383 | 1.301 | 1.301 | 0.996 | 1.188 | 0.991 | 1.075 | 1.191 | 1.374 | 1.304 | 1.285 | ||||
B3LYPultrafine | 1.094 | ||||||||||||||||||||
B3PW91 | -3.858 | 1.611 | 1.153 | 1.643 | 1.238 | 1.238 | 1.455 | 1.400 | 1.400 | 1.130 | 1.150 | 1.194 | |||||||||
mPW1PW91 | -3.847 | 1.627 | 1.157 | 1.658 | 1.241 | 1.241 | 1.456 | 1.394 | 1.394 | 1.128 | 1.153 | 1.186 | |||||||||
M06-2X | 0.977 | 1.083 | 1.219 | ||||||||||||||||||
PBEPBE | -4.119 | 1.411 | 1.003 | 1.470 | 1.113 | 1.113 | 1.400 | 1.308 | 1.308 | 1.019 | 1.010 | 1.091 | |||||||||
PBE1PBE | 1.220 | ||||||||||||||||||||
HSEh1PBE | 1.585 | 1.210 | 1.437 | 1.158 | |||||||||||||||||
TPSSh | 1.209 | 1.419 | 1.102 | 1.155 | |||||||||||||||||
wB97X-D | 1.058 | 1.140 | 1.359 | 1.286 | 1.187 | 0.321 | 1.091 | 1.266 | |||||||||||||
B97D3 | 1.369 | 1.037 | 1.297 | 1.214 | 1.203 | 1.110 | 1.032 | 1.243 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.650 | 1.166 | 0.664 | 1.250 | 0.797 | 0.797 | 1.043 | 0.957 | 0.957 | 0.940 | 0.911 | 0.824 | 1.006 | 1.159 | 1.287 | 1.257 | 1.257 | |||
MP2=FULL | -4.673 | 1.164 | 0.655 | 1.248 | 0.788 | 0.788 | 1.034 | 0.948 | 0.948 | 0.911 | 0.818 | 0.981 | 1.139 | 1.231 | 0.949 | ||||||
MP3 | 0.792 | ||||||||||||||||||||
MP3=FULL | 0.783 | 1.028 | |||||||||||||||||||
MP4 | 0.745 | ||||||||||||||||||||
B2PLYP | 0.921 | 0.977 | |||||||||||||||||||
Configuration interaction | CID | 1.153 | 0.669 | 1.238 | 0.793 | 0.944 | |||||||||||||||
CISD | 1.132 | 0.665 | 1.219 | 0.786 | 0.938 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.092 | 0.632 | 1.186 | 0.761 | 0.761 | 1.011 | 0.921 | 0.921 | 0.941 | 0.811 | 1.012 | |||||||||
QCISD(T) | 0.735 | 0.782 | 1.015 | 1.280 | 1.273 | ||||||||||||||||
Coupled Cluster | CCD | 1.127 | 0.638 | 1.218 | 0.772 | 0.772 | 1.014 | 0.930 | 0.930 | 0.944 | 0.822 | 1.015 | 1.279 | 1.246 | |||||||
CCSD | 0.767 | ||||||||||||||||||||
CCSD(T) | 0.786 | 1.019 | 1.283 | 1.276 | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.520 | 0.883 | 1.533 | 0.925 | 1.417 | 1.286 | 0.761 | ||
density functional | B3LYP | 1.606 | 1.158 | 1.596 | 1.167 | 1.466 | 1.321 | 1.077 | ||
PBEPBE | 1.093 | |||||||||
Moller Plesset perturbation | MP2 | 1.295 | 0.913 | 1.346 | 0.970 | 1.122 | 1.027 | 1.016 |